pao_linpot_rotinv.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	pao_linpot_rotinv
	Rotationally invariant parametrization of Fock matrix.

Functions/Subroutines
subroutine, public	pao_linpot_rotinv::linpot_rotinv_count_terms (qs_env, ikind, nterms)
	Count number of terms for given atomic kind.
subroutine, public	pao_linpot_rotinv::linpot_rotinv_calc_terms (qs_env, iatom, v_blocks)
	Calculate all potential terms of the rotinv parametrization.
subroutine, public	pao_linpot_rotinv::linpot_rotinv_calc_forces (qs_env, iatom, m_blocks, forces)
	Calculate force contribution from rotinv parametrization.